ethyl 5-cyano-4-(furan-2-yl)-6-methyl-2-(phenylsulfanylmethyl)-1,4-dihydropyridine-3-carboxylate

C21H20N2O3S — CID 15050356

IUPACethyl 5-cyano-4-(furan-2-yl)-6-methyl-2-(phenylsulfanylmethyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CSc2ccccc2)NC(C)=C(C#N)C1c1ccco1
InChIInChI=1S/C21H20N2O3S/c1-3-25-21(24)20-17(13-27-15-8-5-4-6-9-15)23-14(2)16(12-22)19(20)18-10-7-11-26-18/h4-11,19,23H,3,13H2,1-2H3
InChIKeyANNIKVOCERELSP-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.37
Rot. Bonds6

About ethyl 5-cyano-4-(furan-2-yl)-6-methyl-2-(phenylsulfanylmethyl)-1,4-dihydropyridine-3-carboxylate

ethyl 5-cyano-4-(furan-2-yl)-6-methyl-2-(phenylsulfanylmethyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 15050356) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is ethyl 5-cyano-4-(furan-2-yl)-6-methyl-2-(phenylsulfanylmethyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-4-(furan-2-yl)-6-methyl-2-(phenylsulfanylmethyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID15050356
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Nameethyl 5-cyano-4-(furan-2-yl)-6-methyl-2-(phenylsulfanylmethyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CSc2ccccc2)NC(C)=C(C#N)C1c1ccco1
InChIInChI=1S/C21H20N2O3S/c1-3-25-21(24)20-17(13-27-15-8-5-4-6-9-15)23-14(2)16(12-22)19(20)18-10-7-11-26-18/h4-11,19,23H,3,13H2,1-2H3
InChIKeyANNIKVOCERELSP-UHFFFAOYSA-N
XLogP4.37
TPSA75.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-4-(furan-2-yl)-6-methyl-2-(phenylsulfanylmethyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-4-(furan-2-yl)-6-methyl-2-(phenylsulfanylmethyl)-1,4-dihydropyridine-3-carboxylate (CID 15050356) is ethyl 5-cyano-4-(furan-2-yl)-6-methyl-2-(phenylsulfanylmethyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-4-(furan-2-yl)-6-methyl-2-(phenylsulfanylmethyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-4-(furan-2-yl)-6-methyl-2-(phenylsulfanylmethyl)-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(CSc2ccccc2)NC(C)=C(C#N)C1c1ccco1.
What is the InChIKey of ethyl 5-cyano-4-(furan-2-yl)-6-methyl-2-(phenylsulfanylmethyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is ANNIKVOCERELSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-3-25-21(24)20-17(13-27-15-8-5-4-6-9-15)23-14(2)16(12-22)19(20)18-10-7-11-26-18/h4-11,19,23H,3,13H2,1-2H3.
What are the key properties of ethyl 5-cyano-4-(furan-2-yl)-6-methyl-2-(phenylsulfanylmethyl)-1,4-dihydropyridine-3-carboxylate?
ethyl 5-cyano-4-(furan-2-yl)-6-methyl-2-(phenylsulfanylmethyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 380.47 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-4-(furan-2-yl)-6-methyl-2-(phenylsulfanylmethyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 15050356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).